3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide

C26H17F4IN6O2 — CID 163691753

IUPAC3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide
SMILESCOc1ccc(C2=IN(c3ccc(NC(=O)c4cccc(-c5ccc(F)nc5)c4)nn3)C(C(F)(F)F)=C2)cn1
InChIInChI=1S/C26H17F4IN6O2/c1-39-24-10-6-18(14-33-24)19-12-20(26(28,29)30)37(31-19)23-9-8-22(35-36-23)34-25(38)16-4-2-3-15(11-16)17-5-7-21(27)32-13-17/h2-14H,1H3,(H,34,35,38)
InChIKeyJTOBGXVSPYKTKI-UHFFFAOYSA-N
MW648.36 g/mol
LogP5.71
Rot. Bonds6

About 3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide

3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide (PubChem CID 163691753) has the molecular formula C26H17F4IN6O2 and a molecular weight of 648.36 g/mol. Its IUPAC name is 3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide.

Molecular Properties

Compound Name3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide
PubChem CID163691753
Molecular FormulaC26H17F4IN6O2
Molecular Weight648.36 g/mol
Exact Mass648.04
IUPAC Name3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide
SMILESCOc1ccc(C2=IN(c3ccc(NC(=O)c4cccc(-c5ccc(F)nc5)c4)nn3)C(C(F)(F)F)=C2)cn1
InChIInChI=1S/C26H17F4IN6O2/c1-39-24-10-6-18(14-33-24)19-12-20(26(28,29)30)37(31-19)23-9-8-22(35-36-23)34-25(38)16-4-2-3-15(11-16)17-5-7-21(27)32-13-17/h2-14H,1H3,(H,34,35,38)
InChIKeyJTOBGXVSPYKTKI-UHFFFAOYSA-N
XLogP5.71
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.36
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide
CID 173497232
3-[(3E,5E)-7-(butylamino)-6-methylhepta-1,3,5-trien-3-yl]-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;methoxymethane
CID 143484234
ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid
CID 143484283
5-(3-fluorophenyl)-2-methoxypyridine
CID 46313001
5-(3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyridine-3-carboxamide
CID 68548529
N-[5-(3-methoxyphenyl)-2-pyridinyl]pyridine-3-carboxamide
CID 157371621
3-fluoro-N-(6-methoxy-3-pyridinyl)-5-(4-phenylphenyl)benzamide
CID 11646958
3-(6-methoxy-3-pyridinyl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 126446000
N-(1-benzylpiperidin-4-yl)-3-(6-methoxy-3-pyridinyl)benzamide
CID 117082777
ethane;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid
CID 143950072
6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazine-3-carboxamide
CID 68976019
3-carbamothioyl-N-(6-methoxy-3-pyridinyl)benzamide
CID 24707094

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide?
The IUPAC name of 3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide (CID 163691753) is 3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide.
What is the SMILES notation for 3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide?
The canonical SMILES for 3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide is COc1ccc(C2=IN(c3ccc(NC(=O)c4cccc(-c5ccc(F)nc5)c4)nn3)C(C(F)(F)F)=C2)cn1.
What is the InChIKey of 3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide?
The InChIKey is JTOBGXVSPYKTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4IN6O2/c1-39-24-10-6-18(14-33-24)19-12-20(26(28,29)30)37(31-19)23-9-8-22(35-36-23)34-25(38)16-4-2-3-15(11-16)17-5-7-21(27)32-13-17/h2-14H,1H3,(H,34,35,38).
What are the key properties of 3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide?
3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide has a molecular weight of 648.36 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3-pyridinyl)-N-[6-[5-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-2-yl]pyridazin-3-yl]benzamide is sourced from PubChem (CID 163691753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).